
 CHEMBL69968

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.7800   -2.1238    0.0424 C   0  0  0  0  0
    3.2158   -1.6952    0.1258 C   0  0  0  0  0
    4.1324   -2.7008    0.1166 N   0  0  0  0  0
    5.3896   -2.2079    0.1553 C   0  0  0  0  0
    6.5540   -2.9450    0.1295 C   0  0  0  0  0
    7.5342   -1.9721    0.0875 N   0  0  0  0  0
    7.0742   -0.7003    0.1885 N   0  0  0  0  0
    5.7317   -0.8218    0.2056 C   0  0  0  0  0
    4.7063    0.1599    0.2374 C   0  0  0  0  0
    3.4366   -0.3430    0.1789 N   0  0  0  0  0
    4.9537    1.5271    0.3358 N   0  0  0  0  0
    3.9617    2.4289   -0.2148 C   0  0  0  0  0
    4.0541    3.7959    0.4594 C   0  0  0  0  0
    3.3492    4.7036   -0.5332 C   0  0  0  0  0
    3.8340    4.2084   -1.8902 C   0  0  0  0  0
    4.2117    2.7372   -1.6949 C   0  0  0  0  0
    8.9532   -2.1386   -0.1417 C   0  0  0  0  0
    6.7398   -4.4024    0.0405 C   0  0  0  0  0
    7.5811   -5.1521    0.8854 C   0  0  0  0  0
    7.7022   -6.5401    0.7310 C   0  0  0  0  0
    6.9529   -7.2004   -0.2377 C   0  0  0  0  0
    6.0839   -6.4898   -1.0559 C   0  0  0  0  0
    5.9856   -5.1028   -0.9209 C   0  0  0  0  0
    7.0869   -8.9059   -0.4102 Cl  0  0  0  0  0
    8.4603   -4.4438    2.1966 Cl  0  0  0  0  0
    1.1089   -1.2602    0.0687 H   0  0  0  0  0
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    1.6097   -2.6654   -0.8930 H   0  0  0  0  0
    5.9312    1.7366    0.1459 H   0  0  0  0  0
    2.9369    2.0578   -0.0802 H   0  0  0  0  0
    5.0971    4.1097    0.5915 H   0  0  0  0  0
    3.5727    3.8044    1.4421 H   0  0  0  0  0
    2.2629    4.5747   -0.4559 H   0  0  0  0  0
    3.5761    5.7610   -0.3696 H   0  0  0  0  0
    3.0676    4.3359   -2.6612 H   0  0  0  0  0
    4.7160    4.7774   -2.2063 H   0  0  0  0  0
    3.6107    2.0834   -2.3363 H   0  0  0  0  0
    5.2608    2.5852   -1.9772 H   0  0  0  0  0
    9.2951   -1.3405   -0.8079 H   0  0  0  0  0
    9.1468   -3.1023   -0.6168 H   0  0  0  0  0
    9.4679   -2.0606    0.8185 H   0  0  0  0  0
    8.3649   -7.1076    1.3805 H   0  0  0  0  0
    5.4740   -7.0025   -1.7947 H   0  0  0  0  0
    5.2893   -4.5677   -1.5665 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
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  9 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL69968

>  <PubChem CID>
44308187

>  <Formula>
C18H19Cl2N5

>  <Molecular Weight>
376.285000

>  <IUPAC Name>
N-cyclopentyl-3-(2,4-dichlorophenyl)-2,5-dimethylpyrazolo[4,3-d]pyrimidin-7-amine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=C(N(N=C2C(=N1)NC3CCCC3)C)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CC1=NC2=C(N(N=C2C(=N1)NC3CCCC3)C)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H19Cl2N5/c1-10-21-15-16(18(22-10)23-12-5-3-4-6-12)24-25(2)17(15)13-8-7-11(19)9-14(13)20/h7-9,12H,3-6H2,1-2H3,(H,21,22,23)

>  <InChI Key>
AIVYXSGNYNBFLN-UHFFFAOYSA-N

